Chemistry | Materials Science | Physics Crystal structure prediction and property calculation of copper-oxygen compounds using innovative search software from first principles. September 9, 2024
Other Hierarchical structures and magnetism of Co clusters: a perspective from integration of deep learning and a hybrid differential evolution algorithm. September 3, 2024
Chemistry | Materials Science | Physics Accelerating Global Search of Large-Sized Silver Clusters Using Cluster Graph Attention Network. August 30, 2024
Materials Science | Physics Giant Piezoelectric Effects of Topological Structures in Stretched Ferroelectric Membranes. August 9, 2024
Biochemistry | Food Science | Pharmaceutical Sciences De novo antioxidant peptide design via machine learning and DFT studies. March 19, 2024
Chemistry | Materials Science Comparing the Catalytic Effect of Metals for Energetic Materials: Machine Learning Prediction of Adsorption Energies on Metals. December 18, 2023
Geophysics | Materials Science | Planetary Science Machine-Learning Accelerated First-Principles Accurate Modeling of the Solid-Liquid Phase Transition in MgO under Mantle Conditions. September 22, 2023
Engineering | Nanotechnology | Thermal Transport Thermal transport across copper-water interfaces according to deep potential molecular dynamics. February 22, 2023
Chemistry | Materials Science An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules. December 11, 2022
Chemistry | Material Science Argyrodite configuration determination for DFT and AIMD calculations using an integrated optimization strategy. November 9, 2022
Chemistry | Materials Science Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles. August 20, 2022